ID: ALA3108971
Chembl Id: CHEMBL3108971
PubChem CID: 76313924
Max Phase: Preclinical
Molecular Formula: C18H28O2
Molecular Weight: 276.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@]12CC[C@H](O)C[C@H]1CC[C@H]1[C@@H]3CC(=O)C[C@@H]3CC[C@@H]12
Standard InChI: InChI=1S/C18H28O2/c1-18-7-6-13(19)9-12(18)3-4-15-16-10-14(20)8-11(16)2-5-17(15)18/h11-13,15-17,19H,2-10H2,1H3/t11-,12+,13-,15-,16+,17-,18+/m0/s1
Standard InChI Key: VANFTIWXVTYCCJ-PHHXJXFASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 276.42 | Molecular Weight (Monoisotopic): 276.2089 | AlogP: 3.57 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: 2.66 |
| 1. Qian M, Krishnan K, Kudova E, Li P, Manion BD, Taylor A, Elias G, Akk G, Evers AS, Zorumski CF, Mennerick S, Covey DF.. (2014) Neurosteroid analogues. 18. Structure-activity studies of ent-steroid potentiators of γ-aminobutyric acid type A receptors and comparison of their activities with those of alphaxalone and allopregnanolone., 57 (1): [PMID:24328079] [10.1021/jm401577c] |
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